2-Ethyl-3-hydroxyhexyl 2-methylpropanoate
PubChem CID: 522537
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| Compound Synonyms | 2-Ethyl-3-hydroxyhexyl 2-methylpropanoate, 74367-31-0, (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate, Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester, DTXSID90334987, Isobutyric acid 2-ethyl-3-hydroxyhexyl ester, SCHEMBL6701143, DTXCID70286076, CHEBI:229198, QQRIGCXMIPFTKR-UHFFFAOYSA-N, 2-Ethyl-3-hydroxyhexyl 2-methylpropanoate #, NS00096162 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CC)C)))))CC)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O3 |
| Inchi Key | QQRIGCXMIPFTKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-ethyl-3-hydroxyhexyl-2-methylpropanoate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 2-Ethyl-3-hydroxyhexyl 2-methylpropanoate |
| Exact Mass | 216.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3 |
| Smiles | CCCC(C(CC)COC(=O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809320